return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2ClCHCHCH3 (2-Butene, 1-chloro-) 1A C1

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N

QCISD/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7822 0.8176 0.1245   0.8028 0.8048 0.0597
C2 0.5175 0.1559 0.4514   -0.5112 0.2026 0.4399
C3 1.6041 0.2502 -0.3247   -1.5990 0.2650 -0.3378
C4 2.9304 -0.3822 -0.0148   -2.9390 -0.3086 0.0233
Cl5 -2.1009 -0.3931 -0.1093   2.0899 -0.4528 -0.0856
H6 -1.1161 1.4708 0.9284   1.1568 1.5085 0.8106
H7 -0.7114 1.3941 -0.7949   0.7418 1.3115 -0.9007
H8 0.5494 -0.4156 1.3734   -0.5527 -0.2964 1.4027
H9 1.5419 0.8191 -1.2490   -1.5273 0.7604 -1.3028
H10 2.8920 -0.9340 0.9245   -2.9096 -0.7884 1.0016
H11 3.2248 -1.0739 -0.8069   -3.2544 -1.0508 -0.7131
H12 3.7153 0.3734 0.0632   -3.7045 0.4701 0.0461
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4946 2.4936 3.9041 1.8054 1.0883 1.0876 2.2032 2.6996 4.1483 4.5279 4.5197
C2 1.4946 1.3386 2.5158 2.7334 2.1506 2.1440 1.0853 2.0930 2.6552 3.2289 3.2286
C3 2.4936 1.3386 1.5017 3.7666 3.2342 2.6251 2.1070 1.0871 2.1498 2.1477 2.1500
C4 3.9041 2.5158 1.5017 5.0322 4.5495 4.1264 2.7563 2.2123 1.0900 1.0921 1.0922
Cl5 1.8054 2.7334 3.7666 5.0322 2.3496 2.3654 3.0370 4.0047 5.1274 5.4142 5.8690
H6 1.0883 2.1506 3.2342 4.5495 2.3496 1.7719 2.5556 3.4973 4.6743 5.3227 5.0294
H7 1.0876 2.1440 2.6251 4.1264 2.3654 1.7719 3.0930 2.3694 4.6218 4.6460 4.6232
H8 2.2032 1.0853 2.1070 2.7563 3.0370 2.5556 3.0930 3.0637 2.4409 3.5136 3.5159
H9 2.6996 2.0930 1.0871 2.2123 4.0047 3.4973 2.3694 3.0637 3.1016 2.5712 2.5776
H10 4.1483 2.6552 2.1498 1.0900 5.1274 4.6743 4.6218 2.4409 3.1016 1.7686 1.7688
H11 4.5279 3.2289 2.1477 1.0921 5.4142 5.3227 4.6460 3.5136 2.5712 1.7686 1.7585
H12 4.5197 3.2286 2.1500 1.0922 5.8690 5.0294 4.6232 3.5159 2.5776 1.7688 1.7585
Maximum atom distance is 5.8690Å between atoms Cl5 and H12.
picture of 2-Butene, 1-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 123.220 C2 C1 Cl5 111.504
C2 C3 C4 124.583
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.395 C2 C1 H6 111.776
C2 C1 H7 111.285 C2 C3 H9 118.905
C3 C2 H8 120.383 C3 C4 H10 111.096
C3 C4 H11 110.801 C3 C4 H12 110.983
C4 C3 H9 116.512 Cl5 C1 H6 105.905
Cl5 C1 H7 107.069 H6 C1 H7 109.046
H10 C4 H11 108.290 H10 C4 H12 108.301
H11 C4 H12 107.231

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.